Try beta.chemspider
Dimethyl 5,5',6,6'-tetrahydroxy-3,3'-bi-1-benzofuran-2,2'-dicarboxylate
COC(=O)C1=C(C2=CC(=C(C=C2O1)O)O)C3=C(OC4=CC(=C(C=C43)O)O)C(=O)OC
InChI=1S/C20H14O10/c1-27-19(25)17-15(7-3-9(21)11(23)5-13(7)29-17)16-8-4-10(22)12(24)6-14(8)30-18(16)20(26)28-2/h3-6,21-24H,1-2H3
IVZFDKACPFMQDJ-UHFFFAOYSA-N
CSID:8268734, http://www.chemspider.com/Chemical-Structure.8268734.html (accessed 03:25, Apr 27, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.55 (Adapted Stein & Brown method) Melting Pt (deg C): 262.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.86E-016 (Modified Grain method) Subcooled liquid VP: 3.56E-013 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.79 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 144.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.097E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -24.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3619 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7895 (weeks ) Biowin4 (Primary Survey Model) : 3.8666 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4576 Biowin6 (MITI Non-Linear Model): 0.1120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9618 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.75E-011 Pa (3.56E-013 mm Hg) Log Koa (Koawin est ): 26.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.32E+004 Octanol/air (Koa) model: 3.95E+013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.9952 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.873E+005 Log Koc: 5.588 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.995E-002 L/mol-sec Kb Half-Life at pH 8: 100.335 days Kb Half-Life at pH 7: 2.747 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.919 (BCF = 8.299) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 1.91E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.24E+022 hours (2.6E+021 days) Half-Life from Model Lake : 6.807E+023 hours (2.836E+022 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.63e-012 1.28 1000 Water 21.7 360 1000 Soil 78.2 720 1000 Sediment 0.086 3.24e+003 0 Persistence Time: 720 hr
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